methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
| Internal ID | 1a5982b5-4dec-4623-bede-1749ec26fce5 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC12CCC3C4(C(C5(CC4(C6C3(C1(CC(=O)OC2C7=COC=C7)OC6C5O)O)O)C)C(C(=O)OC)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@H]6[C@H]5O)O)O)C)[C@@H](C(=O)OC)O)C |
| InChI | InChI=1S/C27H34O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-20,29-30,32-33H,5,7,9,11H2,1-4H3/t13-,15+,16-,17+,18+,19-,20+,22-,23+,24-,25+,26-,27+/m1/s1 |
| InChI Key | ZDYKUDUSNJTTKV-WYNUZVBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O10 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/d32efa80-8604-11ee-8e09-fb633bf74f40.jpg "2D Structure of methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.71% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.81% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.22% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.98% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.51% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.13% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.32% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.27% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.73% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Khaya ivorensis |
| Khaya senegalensis |
| PubChem | 10577820 |
| LOTUS | LTS0062480 |
| wikiData | Q105372869 |